return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH3NH3 (Ammonia Dimer)

using model chemistry: CCSD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-112.966259
Energy at 298.15K 
HF Energy-112.442434
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy40.215568
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3580 3472        
2 Ag 3453 3349        
3 Ag 1680 1629        
4 Ag 1100 1067        
5 Ag 428 415        
6 Ag 139 135        
7 Au 3590 3482        
8 Au 1688 1637        
9 Au 209 203        
10 Au 38 37        
11 Bg 3591 3482        
12 Bg 1678 1628        
13 Bg 73 70        
14 Bu 3580 3472        
15 Bu 3456 3352        
16 Bu 1660 1610        
17 Bu 1074 1041        
18 Bu 39i 38i        

Unscaled Zero Point Vibrational Energy (zpe) 15487.2 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 15021.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/aug-cc-pVTZ
ABC
4.59049 0.18441 0.18116

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.687 0.833 0.000
N2 0.000 1.582 0.000
N3 0.000 -1.582 0.000
H4 0.196 2.159 0.812
H5 0.196 2.159 -0.812
H6 -0.687 -0.833 0.000
H7 -0.196 -2.159 -0.812
H8 -0.196 -2.159 0.812

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01652.51111.63061.63062.15953.22343.2234
N21.01653.16461.01501.01502.51113.83343.8334
N32.51113.16463.83343.83341.01651.01501.0150
H41.63061.01503.83341.62403.22344.62984.3356
H51.63061.01503.83341.62403.22344.33564.6298
H62.15952.51111.01653.22343.22341.63061.6306
H73.22343.83341.01504.62984.33561.63061.6240
H83.22343.83341.01504.33564.62981.63061.6240

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 H4 106.766 H1 N2 H5 106.766
H1 H3 N6 58.392 H1 H3 H7 126.815
H1 H3 H8 126.815 N2 H1 H3 121.608
H4 N2 H5 106.263 N6 H3 H7 106.766
N6 H3 H8 106.766 H7 H3 H8 106.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability